2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid

C11H14FNO4 — CID 114512862

About 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid

2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid (PubChem CID 114512862) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid.

Molecular Properties

• Compound Name: 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
• PubChem CID: 114512862
• Molecular Formula: C11H14FNO4
• Molecular Weight: 243.23 g/mol
• Exact Mass: 243.09
• IUPAC Name: 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
• SMILES: CCC1CC2C(=O)N(C(F)C(=O)O)C(=O)C2C1
• InChI: InChI=1S/C11H14FNO4/c1-2-5-3-6-7(4-5)10(15)13(9(6)14)8(12)11(16)17/h5-8H,2-4H2,1H3,(H,16,17)
• InChIKey: YJLQGTUZAWODME-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.23
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid?

The IUPAC name of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid (CID 114512862) is 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid.

What is the SMILES notation for 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid?

The canonical SMILES for 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid is CCC1CC2C(=O)N(C(F)C(=O)O)C(=O)C2C1.

What is the InChIKey of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid?

The InChIKey is YJLQGTUZAWODME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-2-5-3-6-7(4-5)10(15)13(9(6)14)8(12)11(16)17/h5-8H,2-4H2,1H3,(H,16,17).

What are the key properties of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid?

2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid has a molecular weight of 243.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid is sourced from PubChem (CID 114512862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).